Information card for entry 2019245

Structure parameters

• Chemical name: <i>N</i>-Benzyl-<i>L</i>-proline
• Formula: C12 H15 N O2
• Calculated formula: C12 H15 N O2
• SMILES: O=C([O-])[C@H]1[NH+](CCC1)Cc1ccccc1
• Title of publication: Supramolecular architectures of <i>N</i>-acetyl-<small>L</small>-proline monohydrate and <i>N</i>-benzyl-<small>L</small>-proline
• Authors of publication: Rajalakshmi, P.; Srinivasan, N.; Krishnakumar, R. V.; Razak, Ibrahim Abdul; Rosli, Mohd Mustaqim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1390 - 1396
• a: 8.7552 ± 0.0007 Å
• b: 10.6254 ± 0.0008 Å
• c: 11.2816 ± 0.0008 Å
• α: 90°
• β: 93.737 ± 0.002°
• γ: 90°
• Cell volume: 1047.27 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No